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CAS Number: 29106-49-8

SMILES : c1cc(c(cc1C2C(Cc3c(cc(c(c3O2)C4c5c(cc(cc5OC(C4O)c6ccc(c(c6)O)O)O)O)O)

O)O)O)O

CHEM :

MOL FOR: C30 H26 O12

MOL WT : 578.53

------------------------------ EPI SUMMARY (v4.10) --------------------------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Water Solubility (mg/L): ------

Physical Property Inputs:

Vapor Pressure (mm Hg) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 1.88

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 892.11 (Adapted Stein & Brown method)

Melting Pt (deg C): 349.84 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 8.61E-028 (Modified Grain method)

VP (Pa, 25 deg C) : 1.15E-025 (Modified Grain method)

Subcooled liquid VP: 4.41E-024 mm Hg (25 deg C, Mod-Grain method)

: 5.88E-022 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 20.86

log Kow used: 1.88 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.013745 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Phenols, Poly

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : Incomplete

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 3.142E-029 atm-m3/mole (3.184E-024 Pa-m3/mole)

VP: 8.61E-028 mm Hg (source: MPBPVP)

WS: 20.9 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Can Not Estimate (can not calculate HenryLC)

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 2.0892

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4257 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6067 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2314

Biowin6 (MITI Non-Linear Model): 0.0158

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.1865

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 5.88E-022 Pa (4.41E-024 mm Hg)

Log Koa (): not available

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 5.1E+015

Octanol/air (Koa) model: not available

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: not available

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 254.5918 E-12 cm3/molecule-sec

Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.504 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

not available (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.686E+006 L/kg (MCI method)

Log Koc: 6.227 (MCI method)

Koc : 387.9 L/kg (Kow method)

Log Koc: 2.589 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Rate constants can NOT be estimated for this structure!

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 0.909 (BCF = 8.106 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -6.1484 days (HL = 7.106e-007 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.301 (BCF = 2.002)

Log BAF Arnot-Gobas method (upper trophic) = 0.301 (BAF = 2.002)

log Kow used: 1.88 (estimated)

Volatilization from Water:

Henry LC: 3.14E-029 atm-m3/mole (calculated from VP/WS)

Half-Life from Model River: 4.482E+025 hours (1.868E+024 days)

Half-Life from Model Lake : 4.889E+026 hours (2.037E+025 days)

Removal In Wastewater Treatment:

Total removal: 2.15 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 2.05 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 6.99e-005 1.01 1000

Water 1.96 900 1000

Soil 42 1.8e+003 1000

Sediment 56 8.1e+003 0

Persistence Time: 3.9e+003 hr

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